REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 3jtu_1_B DATA FIRST_RESID 1 DATA SEQUENCE PMFIVNTNVP RASVPDGFLS ELTQQLAQAT GKPPQYIAVH VVPDQLMAFG DATA SEQUENCE GSSEPCALCS LHSIGKIGGA QNRSYSKLLC GLLAERLRIS PDRVYINYYD DATA SEQUENCE MNAANVGWNN STFA VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 P HA 0.000 nan 4.420 nan 0.000 0.216 1 P C 0.000 177.348 177.300 0.080 0.000 1.155 1 P CA 0.000 63.131 63.100 0.052 0.000 0.800 1 P CB 0.000 31.707 31.700 0.011 0.000 0.726 2 M N 0.490 120.169 119.600 0.131 0.000 2.324 2 M HA 0.765 5.332 4.480 0.143 0.000 0.288 2 M C -1.768 174.677 176.300 0.242 0.000 1.097 2 M CA -0.666 54.726 55.300 0.153 0.000 0.928 2 M CB 2.795 35.454 32.600 0.099 0.000 1.648 2 M HN 0.240 nan 8.290 nan 0.000 0.460 3 F N 4.727 124.710 119.950 0.055 0.000 2.507 3 F HA 0.787 5.398 4.527 0.140 0.000 0.325 3 F C -1.741 174.097 175.800 0.063 0.000 1.116 3 F CA -1.098 56.928 58.000 0.043 0.000 0.930 3 F CB 1.310 40.302 39.000 -0.014 0.000 1.146 3 F HN 0.554 nan 8.300 nan 0.000 0.447 4 I N 7.315 127.474 120.570 -0.685 0.000 2.465 4 I HA 0.429 4.685 4.170 0.143 0.000 0.291 4 I C -1.025 174.574 176.117 -0.863 0.000 1.014 4 I CA -1.048 59.918 61.300 -0.557 0.000 1.093 4 I CB 1.238 39.087 38.000 -0.252 0.000 1.267 4 I HN 0.427 nan 8.210 nan 0.000 0.431 5 V N 7.656 127.225 119.914 -0.575 0.000 2.444 5 V HA 0.526 4.732 4.120 0.143 0.000 0.294 5 V C -0.676 175.306 176.094 -0.186 0.000 1.022 5 V CA -0.441 61.661 62.300 -0.329 0.000 0.850 5 V CB 1.661 33.454 31.823 -0.051 0.000 0.992 5 V HN 0.747 nan 8.190 nan 0.000 0.426 6 N N 4.239 122.859 118.700 -0.134 0.000 2.408 6 N HA 0.506 5.332 4.740 0.143 0.000 0.280 6 N C -0.758 174.737 175.510 -0.025 0.000 1.002 6 N CA -0.201 52.797 53.050 -0.086 0.000 0.907 6 N CB 2.101 40.544 38.487 -0.074 0.000 1.161 6 N HN 0.748 nan 8.380 nan 0.000 0.488 7 T N -0.018 114.526 114.554 -0.017 0.000 2.894 7 T HA 0.187 4.623 4.350 0.143 0.000 0.309 7 T C 0.236 174.932 174.700 -0.007 0.000 1.208 7 T CA -0.715 61.383 62.100 -0.004 0.000 1.016 7 T CB 0.829 69.694 68.868 -0.005 0.000 1.192 7 T HN 0.570 nan 8.240 nan 0.000 0.491 8 N N 2.005 120.703 118.700 -0.004 0.000 2.398 8 N HA 0.066 4.892 4.740 0.143 0.000 0.188 8 N C 0.411 175.911 175.510 -0.017 0.000 1.122 8 N CA -0.027 53.020 53.050 -0.005 0.000 0.866 8 N CB -0.322 38.167 38.487 0.003 0.000 0.970 8 N HN 0.320 nan 8.380 nan 0.000 0.462 9 V N 2.370 122.267 119.914 -0.028 0.000 2.673 9 V HA 0.121 4.327 4.120 0.143 0.000 0.303 9 V C -1.947 174.124 176.094 -0.038 0.000 1.046 9 V CA -0.947 61.328 62.300 -0.042 0.000 1.126 9 V CB 0.512 32.296 31.823 -0.065 0.000 0.934 9 V HN 0.151 nan 8.190 nan 0.000 0.487 10 P HA 0.173 nan 4.420 nan 0.000 0.272 10 P C 0.607 177.888 177.300 -0.032 0.000 1.223 10 P CA -0.340 62.744 63.100 -0.027 0.000 0.784 10 P CB 0.562 32.247 31.700 -0.024 0.000 0.923 11 R N 2.936 123.425 120.500 -0.018 0.000 2.103 11 R HA -0.207 4.220 4.340 0.143 0.000 0.242 11 R C 1.817 178.104 176.300 -0.021 0.000 1.142 11 R CA 2.064 58.156 56.100 -0.013 0.000 0.960 11 R CB -0.948 29.354 30.300 0.004 0.000 0.858 11 R HN 0.534 nan 8.270 nan 0.000 0.439 12 A N -0.333 122.475 122.820 -0.020 0.000 2.070 12 A HA -0.081 4.325 4.320 0.143 0.000 0.220 12 A C 1.942 179.505 177.584 -0.036 0.000 1.159 12 A CA 1.713 53.737 52.037 -0.020 0.000 0.656 12 A CB -0.204 18.787 19.000 -0.015 0.000 0.800 12 A HN 0.409 nan 8.150 nan 0.000 0.453 13 S N -0.751 114.917 115.700 -0.053 0.000 2.558 13 S HA 0.138 4.694 4.470 0.143 0.000 0.217 13 S C 0.434 174.958 174.600 -0.126 0.000 0.975 13 S CA -0.081 58.073 58.200 -0.077 0.000 0.912 13 S CB 0.001 63.154 63.200 -0.077 0.000 0.776 13 S HN 0.235 nan 8.310 nan 0.000 0.526 14 V N 5.470 125.308 119.914 -0.128 0.000 2.427 14 V HA 0.208 4.414 4.120 0.143 0.000 0.268 14 V C -1.908 174.123 176.094 -0.105 0.000 1.046 14 V CA -1.809 60.372 62.300 -0.198 0.000 0.970 14 V CB 0.171 31.919 31.823 -0.124 0.000 1.001 14 V HN 0.220 nan 8.190 nan 0.000 0.476 15 P HA 0.211 nan 4.420 nan 0.000 0.275 15 P C -0.540 176.797 177.300 0.062 0.000 1.228 15 P CA -0.576 62.515 63.100 -0.015 0.000 0.786 15 P CB 0.713 32.407 31.700 -0.010 0.000 0.927 16 D N 0.948 121.382 120.400 0.056 0.000 2.525 16 D HA 0.220 4.946 4.640 0.143 0.000 0.235 16 D C 1.635 177.995 176.300 0.099 0.000 1.137 16 D CA 1.899 55.943 54.000 0.073 0.000 0.868 16 D CB -0.077 40.752 40.800 0.048 0.000 1.180 16 D HN 0.728 nan 8.370 nan 0.000 0.465 17 G N 1.642 110.510 108.800 0.113 0.000 2.194 17 G HA2 -0.353 3.693 3.960 0.143 0.000 0.236 17 G HA3 -0.353 3.693 3.960 0.143 0.000 0.236 17 G C 0.859 175.851 174.900 0.153 0.000 0.987 17 G CA 0.194 45.358 45.100 0.107 0.000 0.635 17 G HN 0.462 nan 8.290 nan 0.000 0.520 18 F N 1.336 121.305 119.950 0.032 0.000 2.102 18 F HA 0.199 4.814 4.527 0.146 0.000 0.298 18 F C 2.538 178.369 175.800 0.051 0.000 1.105 18 F CA 2.132 60.155 58.000 0.039 0.000 1.239 18 F CB -0.417 38.611 39.000 0.045 0.000 0.991 18 F HN 0.188 nan 8.300 nan 0.000 0.474 19 L N -0.865 120.376 121.223 0.029 0.000 2.083 19 L HA -0.230 4.196 4.340 0.143 0.000 0.209 19 L C 2.481 179.308 176.870 -0.072 0.000 1.083 19 L CA 1.457 56.258 54.840 -0.065 0.000 0.752 19 L CB -0.876 41.213 42.059 0.050 0.000 0.899 19 L HN 0.087 nan 8.230 nan 0.000 0.433 20 S N -0.732 114.956 115.700 -0.020 0.000 2.387 20 S HA -0.200 4.356 4.470 0.143 0.000 0.226 20 S C 1.859 176.431 174.600 -0.046 0.000 1.026 20 S CA 1.136 59.326 58.200 -0.018 0.000 0.972 20 S CB -0.058 63.149 63.200 0.011 0.000 0.814 20 S HN 0.419 nan 8.310 nan 0.000 0.477 21 E N 1.070 121.234 120.200 -0.060 0.000 2.072 21 E HA -0.085 4.351 4.350 0.143 0.000 0.191 21 E C 1.938 178.453 176.600 -0.141 0.000 0.985 21 E CA 0.750 57.107 56.400 -0.072 0.000 0.801 21 E CB -0.127 29.555 29.700 -0.031 0.000 0.750 21 E HN 0.400 nan 8.360 nan 0.000 0.452 22 L N 0.377 121.450 121.223 -0.251 0.000 2.046 22 L HA -0.190 4.236 4.340 0.143 0.000 0.208 22 L C 2.653 179.422 176.870 -0.169 0.000 1.077 22 L CA 1.614 56.285 54.840 -0.281 0.000 0.747 22 L CB -0.548 41.288 42.059 -0.372 0.000 0.896 22 L HN 0.224 nan 8.230 nan 0.000 0.432 23 T N -1.038 113.450 114.554 -0.109 0.000 2.684 23 T HA -0.296 4.141 4.350 0.143 0.000 0.267 23 T C 1.804 176.467 174.700 -0.063 0.000 1.036 23 T CA 1.796 63.860 62.100 -0.060 0.000 1.148 23 T CB -0.200 68.652 68.868 -0.028 0.000 0.863 23 T HN 0.431 nan 8.240 nan 0.000 0.436 24 Q N 0.204 119.967 119.800 -0.062 0.000 2.079 24 Q HA -0.156 4.270 4.340 0.143 0.000 0.200 24 Q C 2.264 178.229 176.000 -0.058 0.000 0.974 24 Q CA 1.076 56.849 55.803 -0.051 0.000 0.840 24 Q CB -0.077 28.638 28.738 -0.039 0.000 0.898 24 Q HN 0.361 nan 8.270 nan 0.000 0.430 25 Q N 0.421 120.176 119.800 -0.075 0.000 2.167 25 Q HA -0.045 4.381 4.340 0.143 0.000 0.202 25 Q C 2.246 178.200 176.000 -0.077 0.000 0.970 25 Q CA 0.925 56.685 55.803 -0.071 0.000 0.855 25 Q CB -0.096 28.590 28.738 -0.087 0.000 0.911 25 Q HN 0.457 nan 8.270 nan 0.000 0.438 26 L N -0.048 121.108 121.223 -0.111 0.000 2.109 26 L HA -0.089 4.337 4.340 0.143 0.000 0.207 26 L C 2.408 179.230 176.870 -0.079 0.000 1.086 26 L CA 0.840 55.606 54.840 -0.122 0.000 0.760 26 L CB -0.564 41.404 42.059 -0.151 0.000 0.910 26 L HN 0.096 nan 8.230 nan 0.000 0.437 27 A N -0.146 122.633 122.820 -0.068 0.000 1.883 27 A HA -0.314 4.092 4.320 0.143 0.000 0.217 27 A C 2.203 179.754 177.584 -0.054 0.000 1.186 27 A CA 2.124 54.121 52.037 -0.068 0.000 0.624 27 A CB -0.571 18.388 19.000 -0.069 0.000 0.822 27 A HN 0.415 nan 8.150 nan 0.000 0.444 28 Q N -0.311 119.464 119.800 -0.040 0.000 2.084 28 Q HA -0.007 4.420 4.340 0.143 0.000 0.202 28 Q C 2.015 178.017 176.000 0.003 0.000 0.978 28 Q CA 2.227 58.016 55.803 -0.025 0.000 0.844 28 Q CB -0.536 28.189 28.738 -0.022 0.000 0.898 28 Q HN 0.548 nan 8.270 nan 0.000 0.426 29 A N -0.544 122.294 122.820 0.029 0.000 1.929 29 A HA -0.106 4.300 4.320 0.143 0.000 0.216 29 A C 2.223 179.923 177.584 0.192 0.000 1.176 29 A CA 1.865 53.976 52.037 0.123 0.000 0.628 29 A CB -0.925 18.195 19.000 0.199 0.000 0.816 29 A HN 0.609 nan 8.150 nan 0.000 0.444 30 T N -4.877 109.738 114.554 0.103 0.000 3.067 30 T HA 0.382 4.818 4.350 0.143 0.000 0.257 30 T C 1.539 176.257 174.700 0.030 0.000 1.105 30 T CA 1.164 63.321 62.100 0.096 0.000 1.104 30 T CB 0.120 68.985 68.868 -0.005 0.000 0.925 30 T HN 1.659 nan 8.240 nan 0.000 0.498 31 G N 1.451 110.245 108.800 -0.010 0.000 2.205 31 G HA2 -0.231 3.815 3.960 0.143 0.000 0.261 31 G HA3 -0.231 3.815 3.960 0.143 0.000 0.261 31 G C 0.124 174.961 174.900 -0.105 0.000 0.980 31 G CA 0.130 45.202 45.100 -0.046 0.000 0.632 31 G HN 0.595 nan 8.290 nan 0.000 0.533 32 K N 1.427 121.750 120.400 -0.128 0.000 2.154 32 K HA 0.433 4.840 4.320 0.143 0.000 0.264 32 K C -2.127 174.278 176.600 -0.326 0.000 1.008 32 K CA -1.933 54.197 56.287 -0.262 0.000 0.937 32 K CB 0.868 33.252 32.500 -0.193 0.000 1.002 32 K HN 0.192 nan 8.250 nan 0.000 0.469 33 P HA 0.064 nan 4.420 nan 0.000 0.269 33 P C -1.984 175.164 177.300 -0.254 0.000 1.209 33 P CA -1.198 61.665 63.100 -0.395 0.000 0.776 33 P CB 0.112 31.519 31.700 -0.488 0.000 0.876 34 P HA -0.168 nan 4.420 nan 0.000 0.221 34 P C 1.504 178.811 177.300 0.011 0.000 1.145 34 P CA 1.283 64.354 63.100 -0.048 0.000 0.795 34 P CB 0.086 31.766 31.700 -0.035 0.000 0.775 35 Q N -0.718 119.100 119.800 0.030 0.000 2.291 35 Q HA -0.151 4.275 4.340 0.143 0.000 0.206 35 Q C 1.907 178.049 176.000 0.237 0.000 0.976 35 Q CA 1.342 57.221 55.803 0.127 0.000 0.875 35 Q CB -0.712 28.115 28.738 0.149 0.000 0.927 35 Q HN 0.360 nan 8.270 nan 0.000 0.450 36 Y N -0.664 119.590 120.300 -0.077 0.000 2.420 36 Y HA 0.030 4.659 4.550 0.131 0.000 0.292 36 Y C 0.393 176.248 175.900 -0.075 0.000 1.119 36 Y CA -0.881 57.145 58.100 -0.124 0.000 1.229 36 Y CB 0.552 38.906 38.460 -0.177 0.000 1.026 36 Y HN 0.062 nan 8.280 nan 0.000 0.554 37 I N 1.448 122.090 120.570 0.120 0.000 2.471 37 I HA 0.161 4.417 4.170 0.143 0.000 0.286 37 I C 0.317 176.475 176.117 0.068 0.000 1.079 37 I CA -0.113 61.229 61.300 0.069 0.000 1.398 37 I CB 0.253 38.270 38.000 0.028 0.000 1.403 37 I HN -0.062 nan 8.210 nan 0.000 0.530 38 A N 7.376 130.241 122.820 0.075 0.000 2.330 38 A HA 0.779 5.185 4.320 0.143 0.000 0.327 38 A C -0.373 177.276 177.584 0.109 0.000 1.155 38 A CA -0.489 51.596 52.037 0.080 0.000 0.803 38 A CB 1.560 20.602 19.000 0.071 0.000 1.208 38 A HN 0.604 nan 8.150 nan 0.000 0.477 39 V N 0.177 120.157 119.914 0.111 0.000 2.876 39 V HA 0.772 4.978 4.120 0.143 0.000 0.312 39 V C -0.670 175.535 176.094 0.185 0.000 1.085 39 V CA -0.547 61.848 62.300 0.159 0.000 0.945 39 V CB 1.579 33.475 31.823 0.122 0.000 1.017 39 V HN 1.085 nan 8.190 nan 0.000 0.428 40 H N 1.795 120.892 119.070 0.045 0.000 3.017 40 H HA 0.750 5.393 4.556 0.146 0.000 0.340 40 H C -2.194 173.147 175.328 0.021 0.000 1.014 40 H CA -0.574 55.487 56.048 0.022 0.000 1.341 40 H CB 2.305 32.062 29.762 -0.010 0.000 1.739 40 H HN 0.711 nan 8.280 nan 0.000 0.506 41 V N 6.130 126.155 119.914 0.185 0.000 2.487 41 V HA 0.266 4.472 4.120 0.143 0.000 0.298 41 V C -0.416 175.694 176.094 0.027 0.000 1.028 41 V CA -0.718 61.637 62.300 0.093 0.000 0.860 41 V CB 1.681 33.669 31.823 0.276 0.000 0.991 41 V HN 0.537 nan 8.190 nan 0.000 0.427 42 V N 7.357 127.221 119.914 -0.083 0.000 2.305 42 V HA 0.382 4.589 4.120 0.143 0.000 0.275 42 V C -2.161 173.919 176.094 -0.023 0.000 1.020 42 V CA -1.391 60.872 62.300 -0.063 0.000 0.811 42 V CB 1.435 33.162 31.823 -0.160 0.000 1.031 42 V HN 0.704 nan 8.190 nan 0.000 0.439 43 P HA 0.351 nan 4.420 nan 0.000 0.279 43 P C -0.208 177.091 177.300 -0.002 0.000 1.276 43 P CA -0.004 63.094 63.100 -0.003 0.000 0.801 43 P CB 0.759 32.457 31.700 -0.002 0.000 1.127 44 D N -2.828 117.569 120.400 -0.006 0.000 2.981 44 D HA -0.110 4.616 4.640 0.143 0.000 0.223 44 D C -0.108 176.193 176.300 0.001 0.000 1.151 44 D CA 1.022 55.021 54.000 -0.002 0.000 0.827 44 D CB -0.874 39.928 40.800 0.002 0.000 1.101 44 D HN 0.396 nan 8.370 nan 0.000 0.426 45 Q N 0.038 119.838 119.800 -0.000 0.000 2.299 45 Q HA 0.371 4.797 4.340 0.143 0.000 0.246 45 Q C 0.368 176.373 176.000 0.008 0.000 0.935 45 Q CA -0.599 55.206 55.803 0.004 0.000 0.887 45 Q CB 1.166 29.905 28.738 0.001 0.000 1.223 45 Q HN 0.235 nan 8.270 nan 0.000 0.439 46 L N 4.082 125.311 121.223 0.011 0.000 2.312 46 L HA 0.291 4.717 4.340 0.143 0.000 0.287 46 L C -0.808 176.074 176.870 0.021 0.000 1.091 46 L CA 0.694 55.543 54.840 0.014 0.000 0.846 46 L CB -0.401 41.666 42.059 0.012 0.000 1.219 46 L HN 0.554 nan 8.230 nan 0.000 0.439 47 M N 3.994 123.611 119.600 0.028 0.000 2.575 47 M HA 0.882 5.448 4.480 0.143 0.000 0.284 47 M C -0.816 175.516 176.300 0.054 0.000 1.253 47 M CA -0.779 54.547 55.300 0.043 0.000 0.861 47 M CB 2.079 34.714 32.600 0.058 0.000 1.733 47 M HN 0.414 nan 8.290 nan 0.000 0.462 48 A N 1.207 124.067 122.820 0.067 0.000 2.498 48 A HA 0.926 5.332 4.320 0.143 0.000 0.298 48 A C -2.178 175.485 177.584 0.132 0.000 1.075 48 A CA -0.513 51.575 52.037 0.084 0.000 0.714 48 A CB 1.743 20.772 19.000 0.049 0.000 1.299 48 A HN 0.759 nan 8.150 nan 0.000 0.407 49 F N 1.227 121.168 119.950 -0.014 0.000 2.579 49 F HA 0.543 5.156 4.527 0.143 0.000 0.325 49 F C 0.959 176.747 175.800 -0.021 0.000 1.162 49 F CA 0.382 58.364 58.000 -0.029 0.000 0.946 49 F CB 1.892 40.842 39.000 -0.084 0.000 1.211 49 F HN 1.495 nan 8.300 nan 0.000 0.447 50 G N 3.217 112.045 108.800 0.046 0.000 2.225 50 G HA2 0.035 4.081 3.960 0.143 0.000 0.267 50 G HA3 0.035 4.081 3.960 0.143 0.000 0.267 50 G C 1.131 176.072 174.900 0.068 0.000 1.024 50 G CA 0.771 45.921 45.100 0.085 0.000 0.784 50 G HN 2.232 nan 8.290 nan 0.000 0.507 51 G N -2.056 106.772 108.800 0.048 0.000 2.179 51 G HA2 0.054 4.100 3.960 0.143 0.000 0.260 51 G HA3 0.054 4.100 3.960 0.143 0.000 0.260 51 G C 0.548 175.476 174.900 0.046 0.000 0.977 51 G CA 1.486 46.609 45.100 0.037 0.000 0.641 51 G HN 2.304 nan 8.290 nan 0.000 0.533 52 S N -0.409 115.333 115.700 0.070 0.000 2.537 52 S HA 0.703 5.259 4.470 0.143 0.000 0.301 52 S C 1.030 175.666 174.600 0.061 0.000 1.092 52 S CA 0.751 58.985 58.200 0.057 0.000 1.048 52 S CB 1.782 65.014 63.200 0.054 0.000 1.053 52 S HN 1.379 nan 8.310 nan 0.000 0.501 53 S N 2.111 117.832 115.700 0.036 0.000 2.574 53 S HA 0.313 4.869 4.470 0.143 0.000 0.242 53 S C 0.100 174.707 174.600 0.012 0.000 0.982 53 S CA -0.598 57.620 58.200 0.030 0.000 0.977 53 S CB -0.172 63.041 63.200 0.021 0.000 0.814 53 S HN 0.693 nan 8.310 nan 0.000 0.464 54 E N 3.065 123.268 120.200 0.004 0.000 2.442 54 E HA 0.223 4.660 4.350 0.143 0.000 0.260 54 E C -2.523 174.056 176.600 -0.034 0.000 1.148 54 E CA -1.921 54.468 56.400 -0.019 0.000 0.976 54 E CB -0.303 29.378 29.700 -0.030 0.000 0.967 54 E HN 0.198 nan 8.360 nan 0.000 0.454 55 P HA -0.073 nan 4.420 nan 0.000 0.261 55 P C -0.481 176.761 177.300 -0.098 0.000 1.173 55 P CA 0.368 63.432 63.100 -0.060 0.000 0.760 55 P CB 0.277 31.939 31.700 -0.063 0.000 0.783 56 C N 1.186 120.438 119.300 -0.079 0.000 3.332 56 C HA 0.953 5.499 4.460 0.143 0.000 0.329 56 C C -1.202 173.761 174.990 -0.045 0.000 1.434 56 C CA -0.991 57.952 59.018 -0.124 0.000 1.314 56 C CB 1.208 28.896 27.740 -0.086 0.000 1.664 56 C HN 0.665 nan 8.230 nan 0.000 0.457 57 A N 0.731 123.534 122.820 -0.029 0.000 2.547 57 A HA 0.817 5.223 4.320 0.143 0.000 0.297 57 A C -1.585 176.056 177.584 0.095 0.000 1.056 57 A CA -0.456 51.600 52.037 0.033 0.000 0.688 57 A CB 1.011 20.034 19.000 0.038 0.000 1.282 57 A HN 1.102 nan 8.150 nan 0.000 0.400 58 L N 1.439 122.715 121.223 0.089 0.000 2.325 58 L HA 0.603 5.029 4.340 0.143 0.000 0.281 58 L C -0.744 176.135 176.870 0.016 0.000 1.004 58 L CA -0.524 54.384 54.840 0.113 0.000 0.823 58 L CB 1.536 43.665 42.059 0.117 0.000 1.236 58 L HN 0.788 nan 8.230 nan 0.000 0.415 59 C N 0.977 120.282 119.300 0.008 0.000 2.848 59 C HA 0.871 5.417 4.460 0.143 0.000 0.317 59 C C 0.088 175.005 174.990 -0.121 0.000 1.260 59 C CA -0.770 58.165 59.018 -0.138 0.000 1.656 59 C CB 2.051 29.748 27.740 -0.073 0.000 2.174 59 C HN 0.863 nan 8.230 nan 0.000 0.479 60 S N 0.480 116.058 115.700 -0.202 0.000 2.546 60 S HA 0.813 5.369 4.470 0.143 0.000 0.274 60 S C -1.516 173.090 174.600 0.011 0.000 1.121 60 S CA -0.583 57.583 58.200 -0.056 0.000 0.887 60 S CB 1.574 64.858 63.200 0.139 0.000 1.094 60 S HN 0.779 nan 8.310 nan 0.000 0.474 61 L N 2.311 123.553 121.223 0.031 0.000 2.372 61 L HA 0.624 5.050 4.340 0.143 0.000 0.274 61 L C -1.576 175.396 176.870 0.171 0.000 0.988 61 L CA -0.182 54.770 54.840 0.187 0.000 0.833 61 L CB 1.063 43.235 42.059 0.187 0.000 1.236 61 L HN 0.941 nan 8.230 nan 0.000 0.410 62 H N 2.481 121.671 119.070 0.199 0.000 2.458 62 H HA 0.796 5.439 4.556 0.145 0.000 0.330 62 H C -0.574 174.831 175.328 0.128 0.000 1.111 62 H CA -0.153 56.008 56.048 0.188 0.000 1.245 62 H CB 1.747 31.557 29.762 0.079 0.000 1.456 62 H HN 0.586 nan 8.280 nan 0.000 0.488 63 S N 2.265 118.102 115.700 0.229 0.000 2.533 63 S HA 0.393 4.949 4.470 0.143 0.000 0.271 63 S C -0.925 173.745 174.600 0.117 0.000 1.143 63 S CA -0.815 57.466 58.200 0.136 0.000 0.891 63 S CB 0.691 63.951 63.200 0.100 0.000 1.105 63 S HN 0.562 nan 8.310 nan 0.000 0.468 64 I N 4.634 125.239 120.570 0.058 0.000 2.311 64 I HA 0.452 4.708 4.170 0.143 0.000 0.297 64 I C 1.166 177.307 176.117 0.040 0.000 1.131 64 I CA 0.607 61.932 61.300 0.042 0.000 1.289 64 I CB -0.484 37.501 38.000 -0.024 0.000 1.446 64 I HN 1.018 nan 8.210 nan 0.000 0.524 65 G N 5.681 114.520 108.800 0.063 0.000 2.741 65 G HA2 -0.247 3.799 3.960 0.143 0.000 0.222 65 G HA3 -0.247 3.799 3.960 0.143 0.000 0.222 65 G C 0.342 175.290 174.900 0.080 0.000 1.364 65 G CA -0.532 44.603 45.100 0.058 0.000 0.866 65 G HN 0.595 nan 8.290 nan 0.000 0.555 66 K N -2.252 118.192 120.400 0.074 0.000 3.209 66 K HA -0.175 4.231 4.320 0.143 0.000 0.289 66 K C 0.459 177.169 176.600 0.182 0.000 1.191 66 K CA 1.729 58.085 56.287 0.116 0.000 0.851 66 K CB -1.667 30.920 32.500 0.146 0.000 1.242 66 K HN 0.900 nan 8.250 nan 0.000 0.480 67 I N 0.316 120.958 120.570 0.119 0.000 2.406 67 I HA 0.665 4.921 4.170 0.143 0.000 0.290 67 I C 0.984 177.106 176.117 0.008 0.000 0.999 67 I CA -0.086 61.277 61.300 0.105 0.000 1.124 67 I CB 1.632 39.707 38.000 0.126 0.000 1.289 67 I HN 0.267 nan 8.210 nan 0.000 0.441 68 G N 3.157 111.916 108.800 -0.069 0.000 2.342 68 G HA2 0.407 4.454 3.960 0.143 0.000 0.297 68 G HA3 0.407 4.454 3.960 0.143 0.000 0.297 68 G C 0.390 175.203 174.900 -0.145 0.000 1.313 68 G CA -0.075 44.973 45.100 -0.087 0.000 0.830 68 G HN 0.676 nan 8.290 nan 0.000 0.506 69 G N 0.121 108.854 108.800 -0.112 0.000 2.587 69 G HA2 0.145 4.191 3.960 0.143 0.000 0.217 69 G HA3 0.145 4.191 3.960 0.143 0.000 0.217 69 G C 2.039 176.847 174.900 -0.154 0.000 1.240 69 G CA 2.742 47.773 45.100 -0.116 0.000 0.794 69 G HN 1.645 nan 8.290 nan 0.000 0.580 70 A N -0.135 122.596 122.820 -0.148 0.000 1.929 70 A HA 0.009 4.415 4.320 0.143 0.000 0.216 70 A C 2.360 179.789 177.584 -0.260 0.000 1.176 70 A CA 1.858 53.796 52.037 -0.164 0.000 0.628 70 A CB -0.386 18.538 19.000 -0.127 0.000 0.816 70 A HN 0.490 nan 8.150 nan 0.000 0.444 71 Q N -0.221 119.386 119.800 -0.322 0.000 2.084 71 Q HA -0.179 4.247 4.340 0.143 0.000 0.202 71 Q C 1.717 177.196 176.000 -0.870 0.000 0.978 71 Q CA 1.545 57.003 55.803 -0.574 0.000 0.844 71 Q CB -0.222 28.235 28.738 -0.469 0.000 0.898 71 Q HN 0.614 nan 8.270 nan 0.000 0.426 72 N N 0.401 118.743 118.700 -0.597 0.000 2.244 72 N HA -0.086 4.740 4.740 0.143 0.000 0.183 72 N C 1.494 176.764 175.510 -0.400 0.000 1.016 72 N CA 0.938 53.580 53.050 -0.681 0.000 0.866 72 N CB -0.108 37.926 38.487 -0.756 0.000 0.980 72 N HN 0.186 nan 8.380 nan 0.000 0.430 73 R N 0.011 120.351 120.500 -0.267 0.000 2.096 73 R HA 0.001 4.427 4.340 0.143 0.000 0.235 73 R C 2.207 178.440 176.300 -0.112 0.000 1.127 73 R CA 1.082 57.106 56.100 -0.127 0.000 0.968 73 R CB -0.346 29.893 30.300 -0.102 0.000 0.861 73 R HN 0.144 nan 8.270 nan 0.000 0.440 74 S N -0.092 115.479 115.700 -0.215 0.000 2.368 74 S HA -0.135 4.421 4.470 0.143 0.000 0.224 74 S C 1.723 176.285 174.600 -0.064 0.000 1.029 74 S CA 0.984 59.080 58.200 -0.174 0.000 0.988 74 S CB -0.164 62.877 63.200 -0.265 0.000 0.838 74 S HN 0.278 nan 8.310 nan 0.000 0.462 75 Y N 2.056 122.330 120.300 -0.044 0.000 2.207 75 Y HA -0.012 4.625 4.550 0.146 0.000 0.287 75 Y C 3.042 179.001 175.900 0.097 0.000 1.156 75 Y CA 0.870 58.986 58.100 0.027 0.000 1.182 75 Y CB -1.220 37.299 38.460 0.098 0.000 0.979 75 Y HN 0.237 nan 8.280 nan 0.000 0.521 76 S N -0.330 115.538 115.700 0.279 0.000 2.383 76 S HA -0.187 4.369 4.470 0.143 0.000 0.227 76 S C 2.071 176.753 174.600 0.136 0.000 1.026 76 S CA 1.358 59.709 58.200 0.252 0.000 0.981 76 S CB -0.194 63.146 63.200 0.233 0.000 0.818 76 S HN 0.429 nan 8.310 nan 0.000 0.472 77 K N 0.818 121.268 120.400 0.084 0.000 2.026 77 K HA -0.090 4.316 4.320 0.143 0.000 0.208 77 K C 2.170 178.798 176.600 0.046 0.000 1.048 77 K CA 1.117 57.433 56.287 0.049 0.000 0.929 77 K CB -0.285 32.226 32.500 0.019 0.000 0.713 77 K HN 0.227 nan 8.250 nan 0.000 0.439 78 L N 1.444 122.698 121.223 0.053 0.000 1.994 78 L HA -0.150 4.276 4.340 0.143 0.000 0.208 78 L C 1.950 178.826 176.870 0.009 0.000 1.071 78 L CA 1.660 56.519 54.840 0.031 0.000 0.745 78 L CB -0.396 41.690 42.059 0.045 0.000 0.892 78 L HN 0.230 nan 8.230 nan 0.000 0.431 79 L N -1.723 119.508 121.223 0.013 0.000 2.072 79 L HA -0.194 4.232 4.340 0.143 0.000 0.205 79 L C 2.588 179.489 176.870 0.052 0.000 1.079 79 L CA 1.038 55.854 54.840 -0.039 0.000 0.752 79 L CB -0.693 41.313 42.059 -0.088 0.000 0.906 79 L HN 0.357 nan 8.230 nan 0.000 0.436 80 C N 0.179 119.526 119.300 0.078 0.000 2.425 80 C HA -0.099 4.447 4.460 0.143 0.000 0.277 80 C C 2.904 177.926 174.990 0.052 0.000 1.280 80 C CA 0.874 59.935 59.018 0.070 0.000 1.744 80 C CB -1.519 26.259 27.740 0.062 0.000 1.989 80 C HN 0.708 nan 8.230 nan 0.000 0.491 81 G N 0.311 109.137 108.800 0.043 0.000 2.440 81 G HA2 -0.182 3.864 3.960 0.143 0.000 0.218 81 G HA3 -0.182 3.864 3.960 0.143 0.000 0.218 81 G C 1.560 176.491 174.900 0.051 0.000 1.154 81 G CA 0.660 45.781 45.100 0.035 0.000 0.767 81 G HN 0.525 nan 8.290 nan 0.000 0.552 82 L N -0.160 121.102 121.223 0.065 0.000 2.109 82 L HA 0.077 4.503 4.340 0.143 0.000 0.207 82 L C 2.877 179.861 176.870 0.189 0.000 1.086 82 L CA 0.395 55.306 54.840 0.119 0.000 0.760 82 L CB -0.296 41.816 42.059 0.087 0.000 0.910 82 L HN 0.180 nan 8.230 nan 0.000 0.437 83 L N -0.611 120.714 121.223 0.170 0.000 2.093 83 L HA -0.164 4.262 4.340 0.143 0.000 0.208 83 L C 2.831 179.736 176.870 0.057 0.000 1.085 83 L CA 1.021 55.954 54.840 0.156 0.000 0.755 83 L CB -0.703 41.443 42.059 0.146 0.000 0.904 83 L HN 0.235 nan 8.230 nan 0.000 0.435 84 A N 0.001 122.845 122.820 0.040 0.000 1.873 84 A HA -0.224 4.182 4.320 0.143 0.000 0.215 84 A C 2.208 179.796 177.584 0.006 0.000 1.186 84 A CA 1.773 53.814 52.037 0.007 0.000 0.616 84 A CB -0.381 18.621 19.000 0.003 0.000 0.823 84 A HN 0.354 nan 8.150 nan 0.000 0.442 85 E N -0.357 119.859 120.200 0.027 0.000 2.072 85 E HA -0.115 4.321 4.350 0.143 0.000 0.190 85 E C 2.154 178.762 176.600 0.013 0.000 0.982 85 E CA 1.187 57.601 56.400 0.023 0.000 0.803 85 E CB -0.044 29.679 29.700 0.038 0.000 0.755 85 E HN 0.353 nan 8.360 nan 0.000 0.453 86 R N -0.536 119.981 120.500 0.027 0.000 2.128 86 R HA 0.207 4.633 4.340 0.143 0.000 0.211 86 R C 1.890 178.097 176.300 -0.154 0.000 1.067 86 R CA 0.687 56.768 56.100 -0.031 0.000 1.010 86 R CB -0.104 30.229 30.300 0.054 0.000 0.922 86 R HN 0.280 nan 8.270 nan 0.000 0.457 87 L N 0.352 121.489 121.223 -0.143 0.000 2.766 87 L HA 0.283 4.709 4.340 0.143 0.000 0.242 87 L C -0.083 176.730 176.870 -0.094 0.000 1.136 87 L CA -0.283 54.455 54.840 -0.170 0.000 0.933 87 L CB 0.364 42.303 42.059 -0.200 0.000 1.241 87 L HN -0.043 nan 8.230 nan 0.000 0.522 88 R N 0.817 121.280 120.500 -0.062 0.000 3.531 88 R HA -0.121 4.305 4.340 0.143 0.000 0.280 88 R C -0.440 175.828 176.300 -0.054 0.000 1.130 88 R CA 0.651 56.722 56.100 -0.049 0.000 0.757 88 R CB -2.701 27.569 30.300 -0.050 0.000 1.218 88 R HN 0.340 nan 8.270 nan 0.000 0.454 89 I N 0.499 121.038 120.570 -0.052 0.000 2.331 89 I HA 0.121 4.377 4.170 0.143 0.000 0.292 89 I C 1.161 177.233 176.117 -0.076 0.000 0.998 89 I CA -0.397 60.861 61.300 -0.070 0.000 1.267 89 I CB 1.745 39.707 38.000 -0.062 0.000 1.386 89 I HN 0.005 nan 8.210 nan 0.000 0.476 90 S N 7.218 122.854 115.700 -0.107 0.000 2.533 90 S HA 0.150 4.706 4.470 0.143 0.000 0.282 90 S C -1.449 173.070 174.600 -0.135 0.000 1.304 90 S CA -1.025 57.109 58.200 -0.110 0.000 1.063 90 S CB 0.815 63.940 63.200 -0.125 0.000 0.881 90 S HN 0.373 nan 8.310 nan 0.000 0.493 91 P HA -0.108 nan 4.420 nan 0.000 0.219 91 P C 0.607 177.834 177.300 -0.121 0.000 1.146 91 P CA 1.013 64.070 63.100 -0.071 0.000 0.808 91 P CB -0.046 31.640 31.700 -0.024 0.000 0.779 92 D N -1.504 118.805 120.400 -0.151 0.000 2.336 92 D HA -0.070 4.656 4.640 0.143 0.000 0.229 92 D C 0.898 176.924 176.300 -0.456 0.000 1.061 92 D CA 0.326 54.219 54.000 -0.179 0.000 0.875 92 D CB -0.538 40.207 40.800 -0.092 0.000 0.904 92 D HN 0.162 nan 8.370 nan 0.000 0.525 93 R N 0.040 120.151 120.500 -0.648 0.000 2.700 93 R HA 0.341 4.767 4.340 0.143 0.000 0.377 93 R C -0.899 174.772 176.300 -1.048 0.000 1.130 93 R CA -0.257 55.015 56.100 -1.380 0.000 1.055 93 R CB 1.402 31.175 30.300 -0.879 0.000 1.387 93 R HN -0.015 nan 8.270 nan 0.000 0.580 94 V N 1.168 120.731 119.914 -0.585 0.000 2.588 94 V HA 0.399 4.605 4.120 0.143 0.000 0.304 94 V C -1.067 175.021 176.094 -0.010 0.000 1.042 94 V CA -0.905 61.283 62.300 -0.186 0.000 0.877 94 V CB 1.874 33.671 31.823 -0.044 0.000 0.996 94 V HN 0.088 nan 8.190 nan 0.000 0.425 95 Y N 4.230 124.666 120.300 0.226 0.000 2.393 95 Y HA 0.707 5.343 4.550 0.143 0.000 0.341 95 Y C 0.011 175.953 175.900 0.070 0.000 0.988 95 Y CA -1.592 56.609 58.100 0.168 0.000 1.078 95 Y CB 1.924 40.484 38.460 0.166 0.000 1.203 95 Y HN 0.431 nan 8.280 nan 0.000 0.453 96 I N 3.804 124.488 120.570 0.190 0.000 2.439 96 I HA 0.300 4.556 4.170 0.143 0.000 0.285 96 I C -0.774 175.194 176.117 -0.249 0.000 1.021 96 I CA -0.810 60.455 61.300 -0.059 0.000 1.091 96 I CB 1.351 39.269 38.000 -0.135 0.000 1.242 96 I HN 0.493 nan 8.210 nan 0.000 0.439 97 N N 5.703 124.242 118.700 -0.268 0.000 2.434 97 N HA 0.304 5.130 4.740 0.143 0.000 0.272 97 N C -1.198 173.964 175.510 -0.580 0.000 1.040 97 N CA -0.197 52.628 53.050 -0.376 0.000 0.956 97 N CB 1.106 39.419 38.487 -0.290 0.000 1.108 97 N HN 0.345 nan 8.380 nan 0.000 0.481 98 Y N 1.793 121.901 120.300 -0.319 0.000 2.330 98 Y HA 0.312 4.947 4.550 0.142 0.000 0.336 98 Y C -0.387 175.236 175.900 -0.462 0.000 1.036 98 Y CA -0.484 57.480 58.100 -0.228 0.000 1.125 98 Y CB 0.825 39.255 38.460 -0.049 0.000 1.194 98 Y HN 0.370 nan 8.280 nan 0.000 0.469 99 Y N 1.414 121.697 120.300 -0.028 0.000 2.326 99 Y HA 0.223 4.859 4.550 0.144 0.000 0.331 99 Y C -0.403 175.527 175.900 0.049 0.000 0.962 99 Y CA -1.386 56.681 58.100 -0.055 0.000 1.167 99 Y CB 1.309 39.610 38.460 -0.265 0.000 1.148 99 Y HN 0.498 nan 8.280 nan 0.000 0.463 100 D N 4.430 124.945 120.400 0.192 0.000 2.393 100 D HA 0.172 4.898 4.640 0.143 0.000 0.232 100 D C -0.552 175.846 176.300 0.165 0.000 1.192 100 D CA -0.118 53.976 54.000 0.157 0.000 0.882 100 D CB 0.533 41.396 40.800 0.105 0.000 1.038 100 D HN 0.321 nan 8.370 nan 0.000 0.499 101 M N 2.796 122.500 119.600 0.173 0.000 2.216 101 M HA 0.182 4.748 4.480 0.143 0.000 0.356 101 M C 0.510 176.881 176.300 0.119 0.000 1.205 101 M CA -0.572 54.825 55.300 0.162 0.000 1.122 101 M CB 0.869 33.578 32.600 0.182 0.000 1.571 101 M HN 0.314 nan 8.290 nan 0.000 0.464 102 N N 1.484 120.248 118.700 0.107 0.000 2.513 102 N HA 0.171 4.998 4.740 0.143 0.000 0.268 102 N C 0.620 176.193 175.510 0.106 0.000 1.180 102 N CA 0.235 53.340 53.050 0.091 0.000 0.948 102 N CB 1.327 39.860 38.487 0.077 0.000 1.083 102 N HN 0.739 nan 8.380 nan 0.000 0.455 103 A N 3.893 126.778 122.820 0.108 0.000 2.024 103 A HA -0.117 4.289 4.320 0.143 0.000 0.220 103 A C 1.961 179.641 177.584 0.160 0.000 1.164 103 A CA 1.906 54.038 52.037 0.158 0.000 0.643 103 A CB -0.608 18.480 19.000 0.147 0.000 0.806 103 A HN 0.787 nan 8.150 nan 0.000 0.451 104 A N -0.404 122.480 122.820 0.105 0.000 2.168 104 A HA -0.054 4.352 4.320 0.143 0.000 0.215 104 A C 1.436 179.058 177.584 0.065 0.000 1.152 104 A CA 1.180 53.263 52.037 0.076 0.000 0.716 104 A CB -0.551 18.483 19.000 0.057 0.000 0.794 104 A HN 0.705 nan 8.150 nan 0.000 0.465 105 N N -0.798 117.949 118.700 0.079 0.000 2.238 105 N HA 0.247 5.073 4.740 0.143 0.000 0.222 105 N C -1.093 174.460 175.510 0.072 0.000 1.133 105 N CA -0.171 52.917 53.050 0.064 0.000 0.854 105 N CB 1.125 39.651 38.487 0.066 0.000 1.041 105 N HN 0.137 nan 8.380 nan 0.000 0.510 106 V N 0.972 120.950 119.914 0.107 0.000 2.376 106 V HA 0.495 4.701 4.120 0.143 0.000 0.287 106 V C 0.510 176.636 176.094 0.053 0.000 1.015 106 V CA -0.973 61.406 62.300 0.132 0.000 0.834 106 V CB 1.271 33.267 31.823 0.289 0.000 1.001 106 V HN 0.106 nan 8.190 nan 0.000 0.428 107 G N 3.192 111.996 108.800 0.007 0.000 2.400 107 G HA2 0.556 4.602 3.960 0.143 0.000 0.301 107 G HA3 0.556 4.602 3.960 0.143 0.000 0.301 107 G C -1.505 173.382 174.900 -0.022 0.000 1.154 107 G CA -0.393 44.673 45.100 -0.056 0.000 0.852 107 G HN 0.844 nan 8.290 nan 0.000 0.511 108 W N 2.093 123.169 121.300 -0.372 0.000 3.818 108 W HA 0.382 5.059 4.660 0.029 0.000 0.283 108 W C -0.114 176.224 176.519 -0.302 0.000 1.265 108 W CA -0.812 56.320 57.345 -0.354 0.000 1.226 108 W CB 0.501 29.622 29.460 -0.566 0.000 1.281 108 W HN 0.820 nan 8.180 nan 0.000 0.539 109 N N 5.299 123.381 118.700 -1.029 0.000 2.714 109 N HA -0.303 4.523 4.740 0.143 0.000 0.253 109 N C 0.230 175.416 175.510 -0.541 0.000 1.024 109 N CA 1.371 53.796 53.050 -1.041 0.000 0.726 109 N CB -0.683 36.675 38.487 -1.883 0.000 0.908 109 N HN 0.774 nan 8.380 nan 0.000 0.542 110 N N -1.878 116.612 118.700 -0.350 0.000 2.936 110 N HA -0.174 4.652 4.740 0.143 0.000 0.236 110 N C -0.349 175.055 175.510 -0.175 0.000 0.930 110 N CA 1.508 54.425 53.050 -0.222 0.000 0.966 110 N CB -1.149 37.218 38.487 -0.200 0.000 1.090 110 N HN 0.594 nan 8.380 nan 0.000 0.592 111 S N -1.724 113.858 115.700 -0.196 0.000 3.144 111 S HA 0.757 5.313 4.470 0.143 0.000 0.325 111 S C -0.441 174.068 174.600 -0.151 0.000 1.161 111 S CA 0.365 58.482 58.200 -0.138 0.000 0.920 111 S CB 1.481 64.615 63.200 -0.111 0.000 1.340 111 S HN 0.353 nan 8.310 nan 0.000 0.681 112 T N -0.979 113.500 114.554 -0.126 0.000 2.883 112 T HA 0.642 5.078 4.350 0.143 0.000 0.284 112 T C -0.203 174.396 174.700 -0.168 0.000 1.041 112 T CA -0.413 61.595 62.100 -0.153 0.000 1.007 112 T CB 0.505 69.352 68.868 -0.035 0.000 1.220 112 T HN 0.316 nan 8.240 nan 0.000 0.552 113 F N 0.878 120.873 119.950 0.075 0.000 2.797 113 F HA 0.544 5.145 4.527 0.124 0.000 0.302 113 F C 1.626 177.447 175.800 0.034 0.000 1.130 113 F CA -0.385 57.641 58.000 0.043 0.000 1.387 113 F CB -0.755 38.236 39.000 -0.015 0.000 1.107 113 F HN 0.811 nan 8.300 nan 0.000 0.577 114 A N 0.000 122.916 122.820 0.160 0.000 2.254 114 A HA 0.000 4.406 4.320 0.143 0.000 0.244 114 A CA 0.000 52.102 52.037 0.108 0.000 0.836 114 A CB 0.000 19.047 19.000 0.078 0.000 0.831 114 A HN 0.000 nan 8.150 nan 0.000 0.486